2,2,2-Trifluoroethyl Acetate

HCID 136256CAS 406-95-1

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)OCC(F)(F)F
InChIKey: ZOWSJJBOQDKOHI-UHFFFAOYSA-N
Molecular formula: C4H5F3O2
Average molar mass: 142.08 g/mol
Monoisotopic mass: 142.02416406

Names & identifiers

Preferred name: 2,2,2-Trifluoroethyl Acetate
IUPAC: 2,2,2-trifluoroethyl acetate
English name: 2,2,2-Trifluoroethyl acetate
Molecular formula: C4H5F3O2
Molecular weight: 142.08

Names & synonyms

2,2,2-trifluoroethyl acetatetrifluoroethyl acetateEthanol, 2,2,2-trifluoro-, acetateAcetic acid, 2,2,2-trifluoroethyl esterUNII-EN07RVL78UDTXSID60193609ETHANOL, 2,2,2-TRIFLUORO-, 1-ACETATERefChem:80804DTXCID50116100671-427-3FMDMKDPUFQNVSH-UHFFFAOYSA-N406-95-1

Show more names

2,2,2-Trifluoroethylacetate97%2,2,2-Trifluoroethyl acetate 97%2,2,2-Trifluoroethyl Acetate(TFEA)2,2,2-Trifluoroethyl ethanoate, Acetic acid 2,2,2-trifluoroethyl ester

2,2,2-TRIFLUOROETHYLACETATEMFCD00198018acetic acid 2,2,2-trifluoroethyl ester2,2,2-trifluoroethanol acetateEN07RVL78U2,2,2-Trifluoroethyl ethanoate2-Acetoxy-1,1,1-trifluoroethanetrifluoroethylacetate

Database identifiers

CAS: 406-95-1
PubChem CID: 136256
DTXSID: DTXSID60193609
UNII: EN07RVL78U
EC Number: 671-427-3
Nikkaji: J370.998A

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 107

Experimental & physicochemical properties

SpringerMaterials PropertiesViscosity

Physicochemical properties

Melting point: -80.15 °C · <-80.15 °C
Boiling point: 78 °C · 78 °C
Density: 1 · 1,258 g/cm3
refractive index: 1.3202 · 1.3202
Flash point: 11 °C · 11°C
storage temp.: 2 · Storage temp. 2-8°C
form: clear liquid
Specific Gravity: 1.258 · 1.258
color: Colorless to Almost colorless
Water Solubility: Soluble in water (16 g/L) (25°C)
BRN: 1757502 · 1757502
Henry's Law Constant: 5.5 · 5.5×10-3 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
InChI: InChI=1S/C4H5F3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
InChIKey: ZOWSJJBOQDKOHI-UHFFFAOYSA-N
SMILES: C(OC(=O)C)C(F)(F)F
CAS DataBase Reference: 406 · 406-95-1(CAS DataBase Reference)
FDA UNII: 7 RVL78U · EN07RVL78U
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210-P240-P241-P280a-P303+P361+P353-P501a
Hazard Codes: F
Risk Statements: 11 · 11
Safety Statements: 16 · 16-23-24/25
RIDADR: 3272 · 3272
Hazard Note: Flammable
HazardClass: 3 · 3
PackingGroup: III
HS Code: 2915390090 · 2915390090
REACH Registrations: Active
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

ridadr: 3272
hs_code: 2915390090
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F
hazard_note: Flammable
safety_code: 16-23-24/25
hazard_class: 3
packing_group: III
Hazard statements: H225
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Precautionary statements: P210-P240-P241-P280a-P303+P361+P353-P501a